smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)[N-]S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)[N-]C(C)=O)ccc1-2	ZINC000002356979	557339782	/nfs/dbraw/zinc/33/97/82/557339782.db2.gz	XZZOFMVSWUTPPG-UHFFFAOYSA-N	-2	0	422.440	0.548	50	0		HCAARL
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CS(=O)(=O)[O-])C(=O)[O-]	ZINC000002564515	557356890	/nfs/dbraw/zinc/35/68/90/557356890.db2.gz	ZVOGQJUKPIENKH-LBPRGKRZSA-N	-2	0	402.450	0.525	50	0		HCAARL
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CS(=O)(=O)[O-])C(=O)[O-]	ZINC000003013801	557441418	/nfs/dbraw/zinc/44/14/18/557441418.db2.gz	ZVOGQJUKPIENKH-GFCCVEGCSA-N	-2	0	402.450	0.525	50	0		HCAARL
O=P([O-])([O-])c1ccccc1OCCOCCOc1ccccc1P(=O)([O-])[O-]	ZINC000003099851	568855132	/nfs/dbraw/zinc/85/51/32/568855132.db2.gz	VNLLHKJEJCWEMW-UHFFFAOYSA-N	-4	0	418.275	0.767	50	0		HCAARL
O=C([O-])CN1C(=O)c2ccc(Oc3cccc4c3C(=O)N(CC(=O)[O-])C4=O)cc2C1=O	ZINC000003108344	568855864	/nfs/dbraw/zinc/85/58/64/568855864.db2.gz	YLPWHIPCVVOSRI-UHFFFAOYSA-N	-2	0	424.321	0.840	50	0		HCAARL
CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]	ZINC000003875033	568928541	/nfs/dbraw/zinc/92/85/41/568928541.db2.gz	JETQIUPBHQNHNZ-NJBDSQKTSA-N	-2	0	414.461	0.247	50	0	in-man	HCAARL
O=C([O-])CC[C@@H](NC(=O)CCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)C(=O)[O-]	ZINC000004090302	568942043	/nfs/dbraw/zinc/94/20/43/568942043.db2.gz	QJRQWFWKHNGTLP-KGLIPLIRSA-N	-2	0	403.391	0.200	50	0	biogenic	HCAARL
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](c3ccccc3)S(=O)(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]	ZINC000004099012	568942590	/nfs/dbraw/zinc/94/25/90/568942590.db2.gz	JETQIUPBHQNHNZ-YAMSLAJTSA-N	-2	0	414.461	0.247	50	0	in-man	HCAARL
O=P([O-])([O-])c1cccc(OCCOCCOc2cccc(P(=O)([O-])[O-])c2)c1	ZINC000004481995	558602786	/nfs/dbraw/zinc/60/27/86/558602786.db2.gz	DUJTUQQRCPMRJK-UHFFFAOYSA-N	-4	0	418.275	0.767	50	0		HCAARL
Cn1c([O-])c(Cc2ccc(Cc3c([O-])n(C)c(=O)n(C)c3=O)cc2)c(=O)n(C)c1=O	ZINC000005351191	560569041	/nfs/dbraw/zinc/56/90/41/560569041.db2.gz	JBMCPOMWLIVTPK-UHFFFAOYSA-N	-2	0	414.418	0.105	50	0		HCAARL
CCCN1C(=O)c2cc(S(=O)(=O)[O-])cc3c(N)c(S(=O)(=O)[O-])cc(c32)C1=O	ZINC000006481842	569059389	/nfs/dbraw/zinc/05/93/89/569059389.db2.gz	HHOJBIWJASKUKV-UHFFFAOYSA-N	-2	0	414.417	0.921	50	0		HCAARL
Cc1cc(C)c(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1N(C)S(C)(=O)=O	ZINC000008754117	571113025	/nfs/dbraw/zinc/11/30/25/571113025.db2.gz	FHHAQCSXJQVDCN-NSHDSACASA-N	-2	0	422.481	0.296	50	0		HCAARL
Cc1cc(C)c(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1N(C)S(C)(=O)=O	ZINC000008754121	571113041	/nfs/dbraw/zinc/11/30/41/571113041.db2.gz	FHHAQCSXJQVDCN-LLVKDONJSA-N	-2	0	422.481	0.296	50	0		HCAARL
Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(C)c1N(C)S(C)(=O)=O	ZINC000008754123	571112938	/nfs/dbraw/zinc/11/29/38/571112938.db2.gz	SDRWFRIOIIPJCM-NSHDSACASA-N	-2	0	422.481	0.296	50	0		HCAARL
Cc1ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(C)c1N(C)S(C)(=O)=O	ZINC000008754129	571112927	/nfs/dbraw/zinc/11/29/27/571112927.db2.gz	SDRWFRIOIIPJCM-LLVKDONJSA-N	-2	0	422.481	0.296	50	0		HCAARL
CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000008876761	571130765	/nfs/dbraw/zinc/13/07/65/571130765.db2.gz	BOMAQNJZPPSAGY-LRDDRELGSA-N	-2	0	420.422	0.614	50	0	biogenic	HCAARL
CCOC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H]3OC(C)(C)O[C@H]32)c1N	ZINC000008918534	560640234	/nfs/dbraw/zinc/64/02/34/560640234.db2.gz	DLMNTWTVRCBURJ-UGKPPGOTSA-N	-2	0	407.316	0.169	50	0	biogenic	HCAARL
CC(C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000009041459	132335056	/nfs/dbraw/zinc/33/50/56/132335056.db2.gz	WVSNDOHXTYNAFU-NHYWBVRUSA-N	-2	0	406.395	0.873	50	0	biogenic	HCAARL
COc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCC(=O)[O-]	ZINC000009260593	557833188	/nfs/dbraw/zinc/83/31/88/557833188.db2.gz	GJILEVHFLTXWEW-FPYGCLRLSA-N	-2	0	418.143	0.944	50	0		HCAARL
Cc1c(C(=O)[O-])sc(S(=O)(=O)N2CCN(C(=O)C(C)C)CC2)c1C(=O)[O-]	ZINC000012775159	568953917	/nfs/dbraw/zinc/95/39/17/568953917.db2.gz	KQPLUODOZPVODI-UHFFFAOYSA-N	-2	0	404.466	0.942	50	0		HCAARL
CC[C@@H](C)[C@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000012889917	535704924	/nfs/dbraw/zinc/70/49/24/535704924.db2.gz	LOLZNFODNBWLRJ-XAGWURHQSA-N	-2	0	420.422	0.614	50	0	biogenic	HCAARL
O=C([O-])c1ccc2c(c1)C(=O)N(CCN1C(=O)c3ccc(C(=O)[O-])cc3C1=O)C2=O	ZINC000013955072	558607469	/nfs/dbraw/zinc/60/74/69/558607469.db2.gz	VQOUJFKGWVLRGH-UHFFFAOYSA-N	-2	0	408.322	0.975	50	0		HCAARL
CN(CC(=O)[O-])S(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)[C@H]1CCCCN21	ZINC000015774459	568998985	/nfs/dbraw/zinc/99/89/85/568998985.db2.gz	UXYNSHYNMGIDFG-CYBMUJFWSA-N	-2	0	411.436	0.182	50	0		HCAARL
Cn1c([S-])nc([O-])c(C(c2ccncc2)c2c([O-])nc([S-])n(C)c2=O)c1=O	ZINC000016213428	558776873	/nfs/dbraw/zinc/77/68/73/558776873.db2.gz	HQRDMYLXWLQOTJ-UHFFFAOYSA-N	-4	0	405.461	0.438	50	0		HCAARL
NNc1ccc(/C=C/c2ccc(NN)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1	ZINC000016309928	558785095	/nfs/dbraw/zinc/78/50/95/558785095.db2.gz	UFBOIWPLCDSNEG-OWOJBTEDSA-N	-2	0	400.438	0.922	50	0		HCAARL
CNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2	ZINC000026535449	558662731	/nfs/dbraw/zinc/66/27/31/558662731.db2.gz	RHCLXTHHIOAEMI-UHFFFAOYSA-N	-2	0	419.415	0.657	50	0		HCAARL
O=C(NCc1ccccc1)c1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	ZINC000033330730	568514063	/nfs/dbraw/zinc/51/40/63/568514063.db2.gz	CROIBOMQJZQXMQ-UHFFFAOYSA-N	-2	0	400.416	0.794	50	0		HCAARL
CN(CC(=O)[O-])S(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)[C@@H]1CCCCN21	ZINC000035335440	569033145	/nfs/dbraw/zinc/03/31/45/569033145.db2.gz	UXYNSHYNMGIDFG-ZDUSSCGKSA-N	-2	0	411.436	0.182	50	0		HCAARL
CS(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)[O-])cc2)cc1	ZINC000036700208	569222594	/nfs/dbraw/zinc/22/25/94/569222594.db2.gz	ODWCQSDBZHKTJB-UHFFFAOYSA-N	-2	0	412.445	0.705	50	0		HCAARL
COc1ccc(NS(C)(=O)=O)c([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)c1	ZINC000040146642	571196424	/nfs/dbraw/zinc/19/64/24/571196424.db2.gz	ULCWRTSSFTXKMM-UHFFFAOYSA-N	-2	0	403.438	0.904	50	0		HCAARL
COc1cc(NS(=O)(=O)c2c[nH]c3nc(=O)[n-]c(=O)c-3c2)c(C(=O)[O-])cc1OC	ZINC000097101786	558994128	/nfs/dbraw/zinc/99/41/28/558994128.db2.gz	GQQUIEHQIBTMPQ-UHFFFAOYSA-N	-2	0	422.375	0.540	50	0		HCAARL
COc1ccc(-n2c(=O)[nH]c([O-])c(C(=O)Nc3snnc3C(=O)[O-])c2=O)cc1	ZINC000101376897	560793652	/nfs/dbraw/zinc/79/36/52/560793652.db2.gz	QIFVTSNLYYBYHP-MRVPVSSYSA-N	-2	0	405.348	0.083	50	0		HCAARL
COc1ccc(-n2c(=O)[nH]c([O-])c(C(=O)Nc3snnc3C(=O)[O-])c2=O)cc1	ZINC000101376898	560793703	/nfs/dbraw/zinc/79/37/03/560793703.db2.gz	QIFVTSNLYYBYHP-QMMMGPOBSA-N	-2	0	405.348	0.083	50	0		HCAARL
O=C([O-])c1cc2c(c(S(=O)(=O)Nc3ccc(-n4nn[n-]c4=O)cc3)c1)CCC2	ZINC000170610514	569245334	/nfs/dbraw/zinc/24/53/34/569245334.db2.gz	WPUIJVZCLVWMRX-UHFFFAOYSA-N	-2	0	401.404	0.943	50	0		HCAARL
COc1ccc(CC(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(-n2nn[n-]c2=O)cc1	ZINC000170610518	569245337	/nfs/dbraw/zinc/24/53/37/569245337.db2.gz	MOLFOIOQHMAKNH-UHFFFAOYSA-N	-3	0	405.392	0.392	50	0		HCAARL
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C(=O)[O-])[C@@]1(O)CC[C@H]2C(=O)C(=O)[O-]	ZINC000257349761	568817719	/nfs/dbraw/zinc/81/77/19/568817719.db2.gz	QXULIUSDVKBGPW-HDMYOQLOSA-N	-2	0	410.463	0.954	50	0		HCAARL
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)[O-])[C@@]1(O)CC[C@H]2C(=O)C(=O)[O-]	ZINC000257349762	568817788	/nfs/dbraw/zinc/81/77/88/568817788.db2.gz	QXULIUSDVKBGPW-QPIOVSGOSA-N	-2	0	410.463	0.954	50	0		HCAARL
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C(=O)[O-])[C@@]1(O)CC[C@H]2C(=O)C(=O)[O-]	ZINC000257349763	568817732	/nfs/dbraw/zinc/81/77/32/568817732.db2.gz	QXULIUSDVKBGPW-UZEUHUMJSA-N	-2	0	410.463	0.954	50	0		HCAARL
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@H](O)CC[C@]34C(=O)[O-])[C@@]1(O)CC[C@H]2C(=O)C(=O)[O-]	ZINC000257349764	568817762	/nfs/dbraw/zinc/81/77/62/568817762.db2.gz	QXULIUSDVKBGPW-VDTLYABESA-N	-2	0	410.463	0.954	50	0		HCAARL
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@]1(C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000601014161	568587401	/nfs/dbraw/zinc/58/74/01/568587401.db2.gz	AKFDSARDNWLBIS-ADLMAVQZSA-N	-2	0	415.443	0.326	50	0		HCAARL
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@]1(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000601014173	568587420	/nfs/dbraw/zinc/58/74/20/568587420.db2.gz	AKFDSARDNWLBIS-BBATYDOGSA-N	-2	0	415.443	0.326	50	0		HCAARL
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@]1(C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000601014174	568587416	/nfs/dbraw/zinc/58/74/16/568587416.db2.gz	AKFDSARDNWLBIS-VOJFVSQTSA-N	-2	0	415.443	0.326	50	0		HCAARL
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@]1(C)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000601014175	568587435	/nfs/dbraw/zinc/58/74/35/568587435.db2.gz	AKFDSARDNWLBIS-ZMZPIMSZSA-N	-2	0	415.443	0.326	50	0		HCAARL